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APOLLO-ZINC02540620

 MMsINC code: MMs00053085
Type: Ionized
Formula: C7H15N2O+
SMILES:   O=C(N1CC[NH2+]CC1)CC
InChI:   InChI=1/C7H14N2O/c1-2-7(10)9-5-3-8-4-6-9/h8H,2-6H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: 0.24236  SlogP: -1.198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104034  Sterimol/B1: 2.73228  Sterimol/B2: 3.36133  Sterimol/B3: 3.75353
  Sterimol/B4: 3.89557  Sterimol/L: 10.7693 
 
 Surface and Volume Properties
  Accessible surface: 345.582  Positive charged surface: 298.047  Negative charged surface: 47.5354  Volume: 154.625
  Hydrophobic surface: 235.48  Hydrophilic surface: 110.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00053084
APOLLO-ZINC02540620